Jump to
S2C1
Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ
Geometric Data calculated at CCSD=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -76.972705 |
| Energy at 298.15K | -76.972774 |
| HF Energy | -76.741629 |
| Nuclear repulsion energy | 23.271273 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD=FULL/cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3100 |
3100 |
3.62 |
|
|
|
| 2 |
A1 |
1574 |
1574 |
4.80 |
|
|
|
| 3 |
A1 |
1407 |
1407 |
2.71 |
|
|
|
| 4 |
B1 |
783 |
783 |
14.56 |
|
|
|
| 5 |
B2 |
3191 |
3191 |
5.03 |
|
|
|
| 6 |
B2 |
1003 |
1003 |
1.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5529.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5529.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at CCSD=FULL/cc-pVDZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
-0.493 |
| C2 |
0.000 |
0.000 |
0.845 |
| H3 |
0.000 |
0.945 |
-1.059 |
| H4 |
0.000 |
-0.945 |
-1.059 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
| C1 | | 1.3381 | 1.1012 | 1.1012 |
C2 | 1.3381 | | 2.1256 | 2.1256 | H3 | 1.1012 | 2.1256 | | 1.8891 | H4 | 1.1012 | 2.1256 | 1.8891 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability